N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 710301
• 分子式: C17H18FN5O2
• 平均质量: 343.3555232
• 单一同位素质量: 343.14445306
• SMILES: c1(nnc(o1)CCC)C(=O)N(Cc1c(n[nH]c1)c1ccc(cc1)F)C
• Canonical SMILES: CCCc1nnc(o1)C(=O)N(Cc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C17H18FN5O2/c1-3-4-14-20-22-16(25-14)17(24)23(2)10-12-9-19-21-15(12)11-5-7-13(18)8-6-11/h5-9H,3-4,10H2,1-2H3,(H,19,21)
• InChIKey: BYDXGWAGCGBICS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.496683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1027052
• LogD (pH = 7.4): 2.1028252
• Log P: 2.1028268
• 摩尔折射率: 92.2818 cm^3
• 极化性: 34.456535 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.36
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6